CID 503224

Schembl7387582

Structural Information

Molecular Formula
C40H51N7O4S
SMILES
CC1=NC(=NC=C1)S[C@@H]2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C40H51N7O4S/c1-25(2)35(45-36(49)31-17-16-28-14-10-11-15-30(28)43-31)38(51)44-32(22-27-12-8-7-9-13-27)34(48)24-47-21-19-29(52-39-41-20-18-26(3)42-39)23-33(47)37(50)46-40(4,5)6/h7-18,20,25,29,32-35,48H,19,21-24H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t29-,32+,33+,34-,35+/m1/s1
InChIKey
AKARFGKUGVDGPA-PPVUWPOVSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

725.3723 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.37958 258.4
[M+Na]+ 748.36152 252.1
[M-H]- 724.36502 261.7
[M+NH4]+ 743.40612 248.4
[M+K]+ 764.33546 248.1
[M+H-H2O]+ 708.36956 246.2
[M+HCOO]- 770.37050 256.5
[M+CH3COO]- 784.38615 289.1
[M+Na-2H]- 746.34697 256.2
[M]+ 725.37175 256.4
[M]- 725.37285 256.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe